N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide

C31H31F3N6O3 — CID 118153215

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide (PubChem CID 118153215) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 118153215
• Molecular Formula: C31H31F3N6O3
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.24
• IUPAC Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H31F3N6O3/c1-3-39-8-10-40(11-9-39)18-22-6-7-26(14-27(22)31(32,33)34)37-29(41)21-5-4-20(2)28(13-21)38-30(42)24-12-23(15-35-16-24)25-17-36-43-19-25/h4-7,12-17,19H,3,8-11,18H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: KTULYYQYBLJWBV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide (CID 118153215) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnoc5)c4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

The InChIKey is KTULYYQYBLJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-3-39-8-10-40(11-9-39)18-22-6-7-26(14-27(22)31(32,33)34)37-29(41)21-5-4-20(2)28(13-21)38-30(42)24-12-23(15-35-16-24)25-17-36-43-19-25/h4-7,12-17,19H,3,8-11,18H2,1-2H3,(H,37,41)(H,38,42).

What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide?

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1,2-oxazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118153215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).